Thanks for the reply and sorry for the late response.
I have a follow up question:
I tried to make some NMR calculations with NWChem now but I am totally new to the program. This is my input:
[...]
relativistic
zora on
end
dft
odft
mult 1
xc pbe0
maxiter 500
end
property
shielding 2 1 2
end
task sodft
task dft property
This calculation is running without error. Is the computed shielding in this case only based on the electron density with spin-orbit coupling correction or is the shift also specifically including spin-orbit coupling (Fermi-Contact und Spin-Dipol operator).
Thanks in advance.
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